6-[(1S)-1-hydroxyethyl]-4-methoxypyran-2-one

Details

• Internal ID: 11c37773-5df8-4032-a8d9-28a2f3b26001
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(1S)-1-hydroxyethyl]-4-methoxypyran-2-one
• SMILES (Canonical): CC(C1=CC(=CC(=O)O1)OC)O
• SMILES (Isomeric): C[C@@H](C1=CC(=CC(=O)O1)OC)O
• InChI: InChI=1S/C8H10O4/c1-5(9)7-3-6(11-2)4-8(10)12-7/h3-5,9H,1-2H3/t5-/m0/s1
• InChI Key: ZNHXQNPNLZSOHO-YFKPBYRVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₄
• Molecular Weight: 170.16 g/mol
• Exact Mass: 170.05790880 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.70
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9205	92.05%
Caco-2	+	0.5771	57.71%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8011	80.11%
OATP2B1 inhibitior	-	0.8629	86.29%
OATP1B1 inhibitior	+	0.9391	93.91%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9300	93.00%
P-glycoprotein inhibitior	-	0.9317	93.17%
P-glycoprotein substrate	-	0.9634	96.34%
CYP3A4 substrate	-	0.6892	68.92%
CYP2C9 substrate	-	0.6233	62.33%
CYP2D6 substrate	-	0.8564	85.64%
CYP3A4 inhibition	-	0.8629	86.29%
CYP2C9 inhibition	-	0.9819	98.19%
CYP2C19 inhibition	-	0.8797	87.97%
CYP2D6 inhibition	-	0.9279	92.79%
CYP1A2 inhibition	-	0.8701	87.01%
CYP2C8 inhibition	-	0.9857	98.57%
CYP inhibitory promiscuity	-	0.8947	89.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8085	80.85%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.6360	63.60%
Eye irritation	+	0.7192	71.92%
Skin irritation	+	0.5669	56.69%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8600	86.00%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.9298	92.98%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5602	56.02%
Acute Oral Toxicity (c)	III	0.6712	67.12%
Estrogen receptor binding	-	0.7788	77.88%
Androgen receptor binding	+	0.5799	57.99%
Thyroid receptor binding	-	0.6354	63.54%
Glucocorticoid receptor binding	-	0.6012	60.12%
Aromatase binding	-	0.8087	80.87%
PPAR gamma	+	0.5785	57.85%
Honey bee toxicity	-	0.9195	91.95%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.5866	58.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.68%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.26%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.17%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.14%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.33%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.17%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.12%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.61%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.60%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.91%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.80%	91.07%
CHEMBL1907	P15144	Aminopeptidase N	82.60%	93.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.47%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.64%	90.24%
CHEMBL2535	P11166	Glucose transporter	81.51%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.77%	99.17%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 162994030
• LOTUS: LTS0249756
• wikiData: Q105380076